N-cyclobutyl-3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 574991
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)NC1CCC1
• InChI: InChI=1S/C15H19N5O3S/c1-10-17-14(20-19-10)9-16-24(22,23)13-7-2-4-11(8-13)15(21)18-12-5-3-6-12/h2,4,7-8,12,16H,3,5-6,9H2,1H3,(H,18,21)(H,17,19,20)
• InChIKey: TWWHFDLJXMJLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.979216
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8165828
• LogD (pH = 7.4): 0.8061196
• Log P: 0.81704366
• 摩尔折射率: 90.3254 cm^3
• 极化性: 34.28471 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.08
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5